2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine

C25H24ClFN6O2 — CID 58075359

IUPAC2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CCOC2c1ccc(F)cc1
InChIInChI=1S/C25H24ClFN6O2/c1-3-28-24-18-10-11-35-23(15-4-6-16(27)7-5-15)22(18)31-25(32-24)30-17-8-9-19(20(12-17)34-2)33-13-21(26)29-14-33/h4-9,12-14,23H,3,10-11H2,1-2H3,(H2,28,30,31,32)
InChIKeyDCELWUAOJYNWDJ-UHFFFAOYSA-N
MW494.96 g/mol
LogP5.30
Rot. Bonds7

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine (PubChem CID 58075359) has the molecular formula C25H24ClFN6O2 and a molecular weight of 494.96 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine
PubChem CID58075359
Molecular FormulaC25H24ClFN6O2
Molecular Weight494.96 g/mol
Exact Mass494.16
IUPAC Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CCOC2c1ccc(F)cc1
InChIInChI=1S/C25H24ClFN6O2/c1-3-28-24-18-10-11-35-23(15-4-6-16(27)7-5-15)22(18)31-25(32-24)30-17-8-9-19(20(12-17)34-2)33-13-21(26)29-14-33/h4-9,12-14,23H,3,10-11H2,1-2H3,(H2,28,30,31,32)
InChIKeyDCELWUAOJYNWDJ-UHFFFAOYSA-N
XLogP5.30
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.96
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

AZ4800
CID 50996844
N(2)-[3-methoxy-4-(morpholin-4-yl)phenyl]-N(4)-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 10202829
N4-(2-chloro-6-methylphenyl)-N7-(2-(dimethylamino)ethyl)-8-methoxyimidazo[1,5-a]quinoxaline-4,7-diamine
CID 10365064
9-(benzyloxy)-N-(2-chloro-6-methylphenyl)imidazo[1,5-a]quinoxalin-4-amine
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N-(2-chloro-6-methylphenyl)-8-(3,5-dimethylpiperazin-1-yl)-7-methoxyimidazo[1,5-a]quinoxalin-4-amine
CID 21995029
4-N-(4-chlorophenyl)-2-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 44193178
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine
CID 44194062
N4-(2-chloro-6-fluorophenyl)-N7-(2-(dimethylamino)ethyl)-8-methoxyimidazo[1,5-a]quinoxaline-4,7-diamine
CID 44337501
N4-(2-chloro-6-methylphenyl)-8-methoxy-N7-(2-morpholinoethyl)imidazo[1,5-a]quinoxaline-4,7-diamine
CID 44337509
5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 45380693
2-(4-benzyl-2-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenylamino)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)ethanol
CID 46199584
6-Chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene
CID 56946732

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine (CID 58075359) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine is CCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CCOC2c1ccc(F)cc1.
What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is DCELWUAOJYNWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O2/c1-3-28-24-18-10-11-35-23(15-4-6-16(27)7-5-15)22(18)31-25(32-24)30-17-8-9-19(20(12-17)34-2)33-13-21(26)29-14-33/h4-9,12-14,23H,3,10-11H2,1-2H3,(H2,28,30,31,32).
What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine?
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 494.96 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).